[5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid

C26H27N5O3 — CID 91058936

IUPAC[5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid
SMILESCc1ccc(Nc2c3ccccc3nc3c(C(=O)NCCN(C)C)cccc23)cc1NC(=O)O
InChIInChI=1S/C26H27N5O3/c1-16-11-12-17(15-22(16)30-26(33)34)28-23-18-7-4-5-10-21(18)29-24-19(23)8-6-9-20(24)25(32)27-13-14-31(2)3/h4-12,15,30H,13-14H2,1-3H3,(H,27,32)(H,28,29)(H,33,34)
InChIKeyHUAFMFLXSWHZSX-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.82
Rot. Bonds7

About [5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid

[5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid (PubChem CID 91058936) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is [5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid.

Molecular Properties

Compound Name[5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid
PubChem CID91058936
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name[5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid
SMILESCc1ccc(Nc2c3ccccc3nc3c(C(=O)NCCN(C)C)cccc23)cc1NC(=O)O
InChIInChI=1S/C26H27N5O3/c1-16-11-12-17(15-22(16)30-26(33)34)28-23-18-7-4-5-10-21(18)29-24-19(23)8-6-9-20(24)25(32)27-13-14-31(2)3/h4-12,15,30H,13-14H2,1-3H3,(H,27,32)(H,28,29)(H,33,34)
InChIKeyHUAFMFLXSWHZSX-UHFFFAOYSA-N
XLogP4.82
TPSA106.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid
CID 90811123
9-anilino-N-[2-(dimethylamino)ethyl]acridine-4-carboxamide
CID 59765054
[4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate
CID 87745891
9-[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-2-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 25019857
9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 90842585
N-[2-(dimethylamino)ethyl]-6,7-dimethylacridine-4-carboxamide
CID 54432311
[2-methoxy-5-[(4-methoxyacridin-9-yl)amino]phenyl]carbamic acid
CID 91007171
9-chloro-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 10593362
9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 91466883
9-[3-[4-[bis(2-chloroethyl)amino]butoxy]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;9-[4-[4-[bis(2-chloroethyl)amino]butoxy]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;9-[4-[2-[bis(2-chloroethyl)amino]ethoxy]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;9-[3-[bis(2-chloroethyl)aminomethyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;N-[3-[bis(2-chloroethyl)aminomethyl]phenyl]acridin-9-amine;N-[4-[bis(2-chloroethyl)aminomethyl]phenyl]acridin-9-amine
CID 158860940
N-[2-(dimethylamino)ethyl]-[1]benzofuro[2,3-b]quinoline-7-carboxamide
CID 10640396
N-[2-(dimethylamino)ethyl]-2-(2-methylanilino)benzamide
CID 163646514

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid?
The IUPAC name of [5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid (CID 91058936) is [5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid.
What is the SMILES notation for [5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid?
The canonical SMILES for [5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid is Cc1ccc(Nc2c3ccccc3nc3c(C(=O)NCCN(C)C)cccc23)cc1NC(=O)O.
What is the InChIKey of [5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid?
The InChIKey is HUAFMFLXSWHZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-16-11-12-17(15-22(16)30-26(33)34)28-23-18-7-4-5-10-21(18)29-24-19(23)8-6-9-20(24)25(32)27-13-14-31(2)3/h4-12,15,30H,13-14H2,1-3H3,(H,27,32)(H,28,29)(H,33,34).
What are the key properties of [5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid?
[5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid has a molecular weight of 457.53 g/mol, XLogP of 4.82, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid is sourced from PubChem (CID 91058936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).